Acta Crystallographica Section B

Structural Science

Volume 62, Part 5 (October 2006)

research papers

Acta Cryst. (2006). B62, 889-896 [ doi:10.1107/S0108768106018167 ]

New monocyclic and acyclic hNK-2 antagonists retaining the -turn feature. X-ray and molecular modelling studies

M. Altamura, P. Dapporto, V. Fedi, A. Giolitti, A. Guerri, A. Guidi, C. A. Maggi, P. Paoli and P. Rossi

Abstract: The human tachykinin NK-2 (hNK-2) receptor is considered a promising target for relevant pathologies at the respiratory, gastrointestinal and genitourinary level. With the aim of reducing the complexity of existing peptide antagonists, two series of hNK-2 receptor antagonists were designed, with the support of modelling, and synthesized. The X-ray structure determination of two compounds, each belonging to one of the two series, allowed the experimental validation of the initial rationale. In addition, it has been found that the two series share a [beta] -turn structure, a key feature for binding the hNK-2 receptor.

Keywords: tachykinin NK-2 antagonist; -turn; X-ray; molecular modelling.


	Structure factor file (CIF format) (264.9 kbytes) [ doi:10.1107/S0108768106018167/gp50071sup2.hkl ] Contains datablock 1

	Structure factor file (CIF format) (353.9 kbytes) [ doi:10.1107/S0108768106018167/gp50072sup3.hkl ] Contains datablock 2

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